3-[4-(4-butylphenyl)phenyl]-N-[(2,6-difluorophenyl)methyl]imidazole-4-carboxamide

C27H25F2N3O — CID 24720807

IUPAC3-[4-(4-butylphenyl)phenyl]-N-[(2,6-difluorophenyl)methyl]imidazole-4-carboxamide
SMILESCCCCc1ccc(-c2ccc(-n3cncc3C(=O)NCc3c(F)cccc3F)cc2)cc1
InChIInChI=1S/C27H25F2N3O/c1-2-3-5-19-8-10-20(11-9-19)21-12-14-22(15-13-21)32-18-30-17-26(32)27(33)31-16-23-24(28)6-4-7-25(23)29/h4,6-15,17-18H,2-3,5,16H2,1H3,(H,31,33)
InChIKeyRJQVHQPHRPTIPP-UHFFFAOYSA-N
MW445.51 g/mol
LogP6.09
Rot. Bonds8

About 3-[4-(4-butylphenyl)phenyl]-N-[(2,6-difluorophenyl)methyl]imidazole-4-carboxamide

3-[4-(4-butylphenyl)phenyl]-N-[(2,6-difluorophenyl)methyl]imidazole-4-carboxamide (PubChem CID 24720807) has the molecular formula C27H25F2N3O and a molecular weight of 445.51 g/mol. Its IUPAC name is 3-[4-(4-butylphenyl)phenyl]-N-[(2,6-difluorophenyl)methyl]imidazole-4-carboxamide.

Molecular Properties

Compound Name3-[4-(4-butylphenyl)phenyl]-N-[(2,6-difluorophenyl)methyl]imidazole-4-carboxamide
PubChem CID24720807
Molecular FormulaC27H25F2N3O
Molecular Weight445.51 g/mol
Exact Mass445.20
IUPAC Name3-[4-(4-butylphenyl)phenyl]-N-[(2,6-difluorophenyl)methyl]imidazole-4-carboxamide
SMILESCCCCc1ccc(-c2ccc(-n3cncc3C(=O)NCc3c(F)cccc3F)cc2)cc1
InChIInChI=1S/C27H25F2N3O/c1-2-3-5-19-8-10-20(11-9-19)21-12-14-22(15-13-21)32-18-30-17-26(32)27(33)31-16-23-24(28)6-4-7-25(23)29/h4,6-15,17-18H,2-3,5,16H2,1H3,(H,31,33)
InChIKeyRJQVHQPHRPTIPP-UHFFFAOYSA-N
XLogP6.09
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.51
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-butylphenyl)phenyl]-N-[(2,6-difluorophenyl)methyl]imidazole-4-carboxamide?
The IUPAC name of 3-[4-(4-butylphenyl)phenyl]-N-[(2,6-difluorophenyl)methyl]imidazole-4-carboxamide (CID 24720807) is 3-[4-(4-butylphenyl)phenyl]-N-[(2,6-difluorophenyl)methyl]imidazole-4-carboxamide.
What is the SMILES notation for 3-[4-(4-butylphenyl)phenyl]-N-[(2,6-difluorophenyl)methyl]imidazole-4-carboxamide?
The canonical SMILES for 3-[4-(4-butylphenyl)phenyl]-N-[(2,6-difluorophenyl)methyl]imidazole-4-carboxamide is CCCCc1ccc(-c2ccc(-n3cncc3C(=O)NCc3c(F)cccc3F)cc2)cc1.
What is the InChIKey of 3-[4-(4-butylphenyl)phenyl]-N-[(2,6-difluorophenyl)methyl]imidazole-4-carboxamide?
The InChIKey is RJQVHQPHRPTIPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F2N3O/c1-2-3-5-19-8-10-20(11-9-19)21-12-14-22(15-13-21)32-18-30-17-26(32)27(33)31-16-23-24(28)6-4-7-25(23)29/h4,6-15,17-18H,2-3,5,16H2,1H3,(H,31,33).
What are the key properties of 3-[4-(4-butylphenyl)phenyl]-N-[(2,6-difluorophenyl)methyl]imidazole-4-carboxamide?
3-[4-(4-butylphenyl)phenyl]-N-[(2,6-difluorophenyl)methyl]imidazole-4-carboxamide has a molecular weight of 445.51 g/mol, XLogP of 6.09, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-butylphenyl)phenyl]-N-[(2,6-difluorophenyl)methyl]imidazole-4-carboxamide is sourced from PubChem (CID 24720807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).